1λ6-thia-6-azaspiro[3.3]heptane 1,1-dioxide;2,2,2-trifluoroacetic acid

C7H10F3NO4S — CID 90015189

IUPAC1λ6-thia-6-azaspiro[3.3]heptane 1,1-dioxide;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=S1(=O)CCC12CNC2
InChIInChI=1S/C5H9NO2S.C2HF3O2/c7-9(8)2-1-5(9)3-6-4-5;3-2(4,5)1(6)7/h6H,1-4H2;(H,6,7)
InChIKeyJAYBBOMHRNXBSR-UHFFFAOYSA-N
MW261.22 g/mol
LogP-0.22
Rot. Bonds

About 1λ6-thia-6-azaspiro[3.3]heptane 1,1-dioxide;2,2,2-trifluoroacetic acid

1λ6-thia-6-azaspiro[3.3]heptane 1,1-dioxide;2,2,2-trifluoroacetic acid (PubChem CID 90015189) has the molecular formula C7H10F3NO4S and a molecular weight of 261.22 g/mol. Its IUPAC name is 1λ6-thia-6-azaspiro[3.3]heptane 1,1-dioxide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1λ6-thia-6-azaspiro[3.3]heptane 1,1-dioxide;2,2,2-trifluoroacetic acid
PubChem CID90015189
Molecular FormulaC7H10F3NO4S
Molecular Weight261.22 g/mol
Exact Mass261.03
IUPAC Name1λ6-thia-6-azaspiro[3.3]heptane 1,1-dioxide;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=S1(=O)CCC12CNC2
InChIInChI=1S/C5H9NO2S.C2HF3O2/c7-9(8)2-1-5(9)3-6-4-5;3-2(4,5)1(6)7/h6H,1-4H2;(H,6,7)
InChIKeyJAYBBOMHRNXBSR-UHFFFAOYSA-N
XLogP-0.22
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.22
LogP ≤ 5-0.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1λ6-thia-6-azaspiro[3.3]heptane 1,1-dioxide;2,2,2-trifluoroacetic acid?
The IUPAC name of 1λ6-thia-6-azaspiro[3.3]heptane 1,1-dioxide;2,2,2-trifluoroacetic acid (CID 90015189) is 1λ6-thia-6-azaspiro[3.3]heptane 1,1-dioxide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 1λ6-thia-6-azaspiro[3.3]heptane 1,1-dioxide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 1λ6-thia-6-azaspiro[3.3]heptane 1,1-dioxide;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.O=S1(=O)CCC12CNC2.
What is the InChIKey of 1λ6-thia-6-azaspiro[3.3]heptane 1,1-dioxide;2,2,2-trifluoroacetic acid?
The InChIKey is JAYBBOMHRNXBSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H9NO2S.C2HF3O2/c7-9(8)2-1-5(9)3-6-4-5;3-2(4,5)1(6)7/h6H,1-4H2;(H,6,7).
What are the key properties of 1λ6-thia-6-azaspiro[3.3]heptane 1,1-dioxide;2,2,2-trifluoroacetic acid?
1λ6-thia-6-azaspiro[3.3]heptane 1,1-dioxide;2,2,2-trifluoroacetic acid has a molecular weight of 261.22 g/mol, XLogP of -0.22, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1λ6-thia-6-azaspiro[3.3]heptane 1,1-dioxide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 90015189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).